Information card for entry 2235572

Structure parameters

• Chemical name: 17α-acetoxy-11β-hydroxy-6α-methylpregn-4-ene-3,20-dione
• Formula: C24 H34 O5
• Calculated formula: C24 H34 O5
• SMILES: O=C1CC[C@@]2(C(=C1)[C@@H](C[C@H]1[C@H]2[C@H](O)C[C@@]2([C@@H]1CC[C@@]2(OC(=O)C)C(=O)C)C)C)C
• Title of publication: 17α-Acetoxy-11β-hydroxy-6α-methylpregn-4-ene-3,20-dione
• Authors of publication: Yousuf, Sammer; Bano, Saira; Choudhary, M. Iqbal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2006
• a: 8.202 ± 0.0006 Å
• b: 9.8957 ± 0.0008 Å
• c: 27.972 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes